ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride

C16H25ClN4O2S — CID 173342495

IUPACethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride
SMILESCCOC(=O)C1=CNC(C)=C(C#N)[C@H]1C1CCC1.CNC(N)=S.Cl
InChIInChI=1S/C14H18N2O2.C2H6N2S.ClH/c1-3-18-14(17)12-8-16-9(2)11(7-15)13(12)10-5-4-6-10;1-4-2(3)5;/h8,10,13,16H,3-6H2,1-2H3;1H3,(H3,3,4,5);1H/t13-;;/m1../s1
InChIKeyKKPOPCYQHDTGBW-FFXKMJQXSA-N
MW372.92 g/mol
LogP2.12
Rot. Bonds3

About ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride

ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride (PubChem CID 173342495) has the molecular formula C16H25ClN4O2S and a molecular weight of 372.92 g/mol. Its IUPAC name is ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride.

Molecular Properties

Compound Nameethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride
PubChem CID173342495
Molecular FormulaC16H25ClN4O2S
Molecular Weight372.92 g/mol
Exact Mass372.14
IUPAC Nameethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride
SMILESCCOC(=O)C1=CNC(C)=C(C#N)[C@H]1C1CCC1.CNC(N)=S.Cl
InChIInChI=1S/C14H18N2O2.C2H6N2S.ClH/c1-3-18-14(17)12-8-16-9(2)11(7-15)13(12)10-5-4-6-10;1-4-2(3)5;/h8,10,13,16H,3-6H2,1-2H3;1H3,(H3,3,4,5);1H/t13-;;/m1../s1
InChIKeyKKPOPCYQHDTGBW-FFXKMJQXSA-N
XLogP2.12
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride?
The IUPAC name of ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride (CID 173342495) is ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride.
What is the SMILES notation for ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride?
The canonical SMILES for ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride is CCOC(=O)C1=CNC(C)=C(C#N)[C@H]1C1CCC1.CNC(N)=S.Cl.
What is the InChIKey of ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride?
The InChIKey is KKPOPCYQHDTGBW-FFXKMJQXSA-N. The full InChI is InChI=1S/C14H18N2O2.C2H6N2S.ClH/c1-3-18-14(17)12-8-16-9(2)11(7-15)13(12)10-5-4-6-10;1-4-2(3)5;/h8,10,13,16H,3-6H2,1-2H3;1H3,(H3,3,4,5);1H/t13-;;/m1../s1.
What are the key properties of ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride?
ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride has a molecular weight of 372.92 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride is sourced from PubChem (CID 173342495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).